2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid

C26H46O8 — CID 88541271

IUPAC2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid
SMILESCCCCCC(=O)OC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C26H46O8/c1-4-5-13-18-23(29)34-26(25(32)33,19-22(27)28)21(24(30)31)17-15-12-10-8-6-7-9-11-14-16-20(2)3/h20-21H,4-19H2,1-3H3,(H,27,28)(H,30,31)(H,32,33)
InChIKeyRAEFMPHJCANAEX-UHFFFAOYSA-N
MW486.65 g/mol
LogP6.06
Rot. Bonds22

About 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid

2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid (PubChem CID 88541271) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid
PubChem CID88541271
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Name2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid
SMILESCCCCCC(=O)OC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C26H46O8/c1-4-5-13-18-23(29)34-26(25(32)33,19-22(27)28)21(24(30)31)17-15-12-10-8-6-7-9-11-14-16-20(2)3/h20-21H,4-19H2,1-3H3,(H,27,28)(H,30,31)(H,32,33)
InChIKeyRAEFMPHJCANAEX-UHFFFAOYSA-N
XLogP6.06
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-octanoyloxypentadecane-1,2,3-tricarboxylic acid
CID 88541383
2-octanoyloxytricosane-1,2,3-tricarboxylic acid
CID 88540982
2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid
CID 88541279
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
dodecanoyl 16-methylheptadecanoate
CID 141056347
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382

Frequently Asked Questions

What is the IUPAC name of 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid (CID 88541271) is 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid is CCCCCC(=O)OC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid?
The InChIKey is RAEFMPHJCANAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O8/c1-4-5-13-18-23(29)34-26(25(32)33,19-22(27)28)21(24(30)31)17-15-12-10-8-6-7-9-11-14-16-20(2)3/h20-21H,4-19H2,1-3H3,(H,27,28)(H,30,31)(H,32,33).
What are the key properties of 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid?
2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid has a molecular weight of 486.65 g/mol, XLogP of 6.06, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88541271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).